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dsc baseline uses consistent offset for correction; closes #53

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This commit is contained in:
Dominik Demuth 2023-05-02 17:35:28 +02:00
parent d8cc99cea4
commit adcd98fc31
3 changed files with 20 additions and 18 deletions
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22
src/gui_qt/_py/dscfile_dialog.py
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@ -2,7 +2,7 @@
# Form implementation generated from reading ui file 'src/resources/_ui/dscfile_dialog.ui' # Form implementation generated from reading ui file 'src/resources/_ui/dscfile_dialog.ui'
# #
# Created by: PyQt5 UI code generator 5.15.2 # Created by: PyQt5 UI code generator 5.15.9
# #
# WARNING: Any manual changes made to this file will be lost when pyuic5 is # WARNING: Any manual changes made to this file will be lost when pyuic5 is
# run again. Do not edit this file unless you know what you are doing. # run again. Do not edit this file unless you know what you are doing.
@ -161,12 +161,12 @@ class Ui_Dialog(object):
self.buttonBox.setCenterButtons(True) self.buttonBox.setCenterButtons(True)
self.buttonBox.setObjectName("buttonBox") self.buttonBox.setObjectName("buttonBox")
self.verticalLayout_4.addWidget(self.buttonBox) self.verticalLayout_4.addWidget(self.buttonBox)
self.widget1 = QtWidgets.QWidget(self.splitter) self.layoutWidget = QtWidgets.QWidget(self.splitter)
self.widget1.setObjectName("widget1") self.layoutWidget.setObjectName("layoutWidget")
self.gridLayout = QtWidgets.QGridLayout(self.widget1) self.gridLayout = QtWidgets.QGridLayout(self.layoutWidget)
self.gridLayout.setContentsMargins(0, 0, 0, 0) self.gridLayout.setContentsMargins(0, 0, 0, 0)
self.gridLayout.setObjectName("gridLayout") self.gridLayout.setObjectName("gridLayout")
self.raw_graph = PlotWidget(self.widget1) self.raw_graph = PlotWidget(self.layoutWidget)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding) sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
sizePolicy.setHorizontalStretch(0) sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0) sizePolicy.setVerticalStretch(0)
@ -175,7 +175,7 @@ class Ui_Dialog(object):
self.raw_graph.setMinimumSize(QtCore.QSize(300, 200)) self.raw_graph.setMinimumSize(QtCore.QSize(300, 200))
self.raw_graph.setObjectName("raw_graph") self.raw_graph.setObjectName("raw_graph")
self.gridLayout.addWidget(self.raw_graph, 0, 0, 1, 1) self.gridLayout.addWidget(self.raw_graph, 0, 0, 1, 1)
self.calib_graph = PlotWidget(self.widget1) self.calib_graph = PlotWidget(self.layoutWidget)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding) sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
sizePolicy.setHorizontalStretch(0) sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0) sizePolicy.setVerticalStretch(0)
@ -184,7 +184,7 @@ class Ui_Dialog(object):
self.calib_graph.setMinimumSize(QtCore.QSize(300, 200)) self.calib_graph.setMinimumSize(QtCore.QSize(300, 200))
self.calib_graph.setObjectName("calib_graph") self.calib_graph.setObjectName("calib_graph")
self.gridLayout.addWidget(self.calib_graph, 1, 0, 1, 1) self.gridLayout.addWidget(self.calib_graph, 1, 0, 1, 1)
self.baseline_graph = PlotWidget(self.widget1) self.baseline_graph = PlotWidget(self.layoutWidget)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding) sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
sizePolicy.setHorizontalStretch(0) sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0) sizePolicy.setVerticalStretch(0)
@ -193,7 +193,7 @@ class Ui_Dialog(object):
self.baseline_graph.setMinimumSize(QtCore.QSize(300, 200)) self.baseline_graph.setMinimumSize(QtCore.QSize(300, 200))
self.baseline_graph.setObjectName("baseline_graph") self.baseline_graph.setObjectName("baseline_graph")
self.gridLayout.addWidget(self.baseline_graph, 0, 1, 1, 1) self.gridLayout.addWidget(self.baseline_graph, 0, 1, 1, 1)
self.end_graph = PlotWidget(self.widget1) self.end_graph = PlotWidget(self.layoutWidget)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding) sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
sizePolicy.setHorizontalStretch(0) sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0) sizePolicy.setVerticalStretch(0)
@ -205,8 +205,8 @@ class Ui_Dialog(object):
self.verticalLayout_5.addWidget(self.splitter) self.verticalLayout_5.addWidget(self.splitter)
self.retranslateUi(Dialog) self.retranslateUi(Dialog)
self.buttonBox.accepted.connect(Dialog.accept) self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
self.buttonBox.rejected.connect(Dialog.reject) self.buttonBox.rejected.connect(Dialog.reject) # type: ignore
QtCore.QMetaObject.connectSlotsByName(Dialog) QtCore.QMetaObject.connectSlotsByName(Dialog)
def retranslateUi(self, Dialog): def retranslateUi(self, Dialog):
@ -221,7 +221,7 @@ class Ui_Dialog(object):
self.groupBox_5.setTitle(_translate("Dialog", "Slope correction")) self.groupBox_5.setTitle(_translate("Dialog", "Slope correction"))
self.none_radioButton.setText(_translate("Dialog", "None")) self.none_radioButton.setText(_translate("Dialog", "None"))
self.isotherm_radioButton.setText(_translate("Dialog", "Isotherms")) self.isotherm_radioButton.setText(_translate("Dialog", "Isotherms"))
self.slope_radioButton.setText(_translate("Dialog", "Initial slope")) self.slope_radioButton.setText(_translate("Dialog", "Curve slope"))
self.limit1_lineedit.setPlaceholderText(_translate("Dialog", "start (in min)")) self.limit1_lineedit.setPlaceholderText(_translate("Dialog", "start (in min)"))
self.limit2_lineedit.setPlaceholderText(_translate("Dialog", "stop (in min)")) self.limit2_lineedit.setPlaceholderText(_translate("Dialog", "stop (in min)"))
self.groupBox_3.setTitle(_translate("Dialog", "References")) self.groupBox_3.setTitle(_translate("Dialog", "References"))

12
src/nmreval/io/dsc.py
View File

@ -305,10 +305,11 @@ class DSCCalibrator:
drift_value = np.c_[drift_value, isotherm_sample] drift_value = np.c_[drift_value, isotherm_sample]
if slope is not None: if slope is not None:
offset = sample_data[1, 200]
if slope == 'iso': if slope == 'iso':
# calculate slope from difference between isotherms # calculate slope from difference between isotherms
m = (mean_isotherms[1] - mean_isotherms[0]) / (sample_data[2, -1] - sample_data[2, 0]) m = (mean_isotherms[1] - mean_isotherms[0]) / (sample_data[2, -1] - sample_data[2, 0])
region = sample_data[1:, 200:201]
else: else:
# calculate mean slope of heat flow from points in the beginning # calculate mean slope of heat flow from points in the beginning
@ -326,16 +327,17 @@ class DSCCalibrator:
if region is None: if region is None:
# if no limits, use all # if no limits, use all
region = sample_data[1:, :] region = sample_data[1:, 200:-200]
grad = np.gradient(region[0, :], region[1, :]) grad = np.gradient(region[0, :], region[1, :])
grad = grad[~np.isnan(grad)] grad = grad[~np.isnan(grad)]
m = grad[(grad < grad.mean()+grad.std()/5)*(grad > grad.mean()-grad.std()/5)].mean() m = grad[(grad < grad.mean()+grad.std()/5)*(grad > grad.mean()-grad.std()/5)].mean()
sample_data[1] -= m * (sample_data[2] - sample_data[2, 200]) + offset offset = region[0, 0]
sample_data[1] -= m * (sample_data[2] - region[1, 0]) + offset
line = np.array([[sample_data[2, 0], sample_data[2, -1]], line = np.array([[sample_data[2, 0], sample_data[2, -1]],
[m * (sample_data[2, 0] - sample_data[2, 200]) + offset, [m * (sample_data[2, 0] - region[1, 0]) + offset,
m * (sample_data[2, -1] - sample_data[2, 200]) + offset]]) m * (sample_data[2, -1] - region[1, 0]) + offset]])
else: else:
line = np.array([[sample_data[2, 0], sample_data[2, -1]], [0, 0]]) line = np.array([[sample_data[2, 0], sample_data[2, -1]], [0, 0]])

4
src/resources/_ui/dscfile_dialog.ui
View File

@ -187,7 +187,7 @@
<item> <item>
<widget class="QRadioButton" name="slope_radioButton"> <widget class="QRadioButton" name="slope_radioButton">
<property name="text"> <property name="text">
<string>Initial slope</string> <string>Curve slope</string>
</property> </property>
<attribute name="buttonGroup"> <attribute name="buttonGroup">
<string notr="true">buttonGroup</string> <string notr="true">buttonGroup</string>
@ -375,7 +375,7 @@
</item> </item>
</layout> </layout>
</widget> </widget>
<widget class="QWidget" name=""> <widget class="QWidget" name="layoutWidget">
<layout class="QGridLayout" name="gridLayout"> <layout class="QGridLayout" name="gridLayout">
<item row="0" column="0"> <item row="0" column="0">
<widget class="PlotWidget" name="raw_graph"> <widget class="PlotWidget" name="raw_graph">